3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C22H23F2NO5 — CID 134156727

IUPAC3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOC1CC(Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)n2)C1
InChIInChI=1S/C22H23F2NO5/c1-28-15-9-16(10-15)30-19-11-17(23)21(24)22(25-19)13-3-6-18-12(8-13)2-4-14(29-18)5-7-20(26)27/h3,6,8,11,14-16H,2,4-5,7,9-10H2,1H3,(H,26,27)/t14-,15?,16?/m1/s1
InChIKeyPGPQNVUVHSSUSY-QQFBHYJXSA-N
MW419.42 g/mol
LogP4.14
Rot. Bonds7

About 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134156727) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134156727
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOC1CC(Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)n2)C1
InChIInChI=1S/C22H23F2NO5/c1-28-15-9-16(10-15)30-19-11-17(23)21(24)22(25-19)13-3-6-18-12(8-13)2-4-14(29-18)5-7-20(26)27/h3,6,8,11,14-16H,2,4-5,7,9-10H2,1H3,(H,26,27)/t14-,15?,16?/m1/s1
InChIKeyPGPQNVUVHSSUSY-QQFBHYJXSA-N
XLogP4.14
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134156727) is 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is COC1CC(Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)n2)C1.
What is the InChIKey of 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is PGPQNVUVHSSUSY-QQFBHYJXSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-28-15-9-16(10-15)30-19-11-17(23)21(24)22(25-19)13-3-6-18-12(8-13)2-4-14(29-18)5-7-20(26)27/h3,6,8,11,14-16H,2,4-5,7,9-10H2,1H3,(H,26,27)/t14-,15?,16?/m1/s1.
What are the key properties of 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 419.42 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134156727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).